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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:56:38 UTC
Update Date2019-07-23 07:17:23 UTC
HMDB IDHMDB0061887
Secondary Accession Numbers
  • HMDB61887
Metabolite Identification
Common Name3-Methylpyridine
Description3-Methylpyridine, also known as 3-mepy or 3-picoline, belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group. It is one of the three isomers of methylpyridine. It is classified as a weak base. 3-Methylpyridine is a very strong basic compound (based on its pKa). Like pyridine, 3-methylpyridine is a colourless liquid with a strong odor. 3-Methylpyridine, or 3-picoline, is the organic compound with formula 3-CH3C5H4N. Outside of the human body, 3-Methylpyridine has been detected, but not quantified in, sweet oranges and tea. This could make 3-methylpyridine a potential biomarker for the consumption of these foods. This colorless liquid is a precursor to pyridine derivatives that have applications in the pharmaceutical and agricultural industries.
Structure
Data?1563866243
Synonyms
ValueSource
3-MepyChEBI
3-PicolineChEBI
beta-PicolineChEBI
m-MethylpyridineChEBI
m-PicolineChEBI
b-PicolineGenerator
Β-picolineGenerator
Chemical FormulaC6H7N
Average Molecular Weight93.1265
Monoisotopic Molecular Weight93.057849229
IUPAC Name3-methylpyridine
Traditional Name3-methylpyridine
CAS Registry Number108-99-6
SMILES
CC1=CC=CN=C1
InChI Identifier
InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3
InChI KeyITQTTZVARXURQS-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassMethylpyridines
Direct ParentMethylpyridines
Alternative Parents
Substituents
  • Methylpyridine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Role

Industrial application:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility197 g/LALOGPS
logP1.11ALOGPS
logP1.27ChemAxon
logS0.33ALOGPS
pKa (Strongest Basic)5.63ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity28.94 m³·mol⁻¹ChemAxon
Polarizability10.31 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00kf-9000000000-5fb57b3d6b75f2db13ceSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-66864d74d8303f94af13Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-6547e160a6da43a20e11Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00kf-9000000000-759c5b98b6c617c91a18Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-f5d09461ea2a38433f8fSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00kf-9000000000-5fb57b3d6b75f2db13ceSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-66864d74d8303f94af13Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-6547e160a6da43a20e11Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00kf-9000000000-759c5b98b6c617c91a18Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-f5d09461ea2a38433f8fSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-f6fe3e5eff0b70caf9dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-e1e55a4a73fed6611540Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-2bd650731ad9e5518109Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9000000000-55acc7495020901c24efSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9000000000-5d5495ca47309e6ea21cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-d85c0691680bf01565edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9000000000-487e134234972a5ca7c0Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB01996
Phenol Explorer Compound IDNot Available
FooDB IDFDB004416
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link3-Methylpyridine
METLIN IDNot Available
PubChem Compound7970
PDB IDNot Available
ChEBI ID39922
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Veena Kushwaha, Singh RP, Katyal M: Metal complexation with 2-hydroxy-6-methylpyridine-3-carboxylic acid. Talanta. 1973 Apr;20(4):431-2. [PubMed:18961302 ]
  2. Wikipedia [Link]
  3. Bernard Gupton, 'Process for making 3-amino-2-chloro-4-methylpyridine.' U.S. Patent US20020052507, issued May 02, 2002. [Link]
  4. Helmut Beschke, Hans Schaefer, Gerd Schreyer, Wilhelm Alfons Schuler, Wolfgang Weigert, 'Catalyst for the production of pyridine and 3-methylpyridine.' U.S. Patent US3960766, issued February, 1971. [Link]
  5. Helmut Beschke, Franz-Ludwig Dahm, Heinz Friedrich, Gerd Schreyer, 'Process for the recovery of pyridine and 3-methylpyridine.' U.S. Patent US4237299, issued October, 1979. [Link]
  6. Dev D. Suresh, Robert DiCosimo, Richard Loiseau, Maria S. Friedrich, Hsiao-Chiung Szabo, 'Preparation of 3-methylpyridine from 2-methylglutaronitrile.' U.S. Patent US5066809, issued June, 1985. [Link]